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  1. Third-Parties
  2. MatprojStructure
  3. mp-631569

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-631569
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ba', 'Hf', 'As']
  • Chemical System: As-Ba-Hf
  • Density: 10.376744092686279
  • Atomic Density: 0.04391220931502776
  • Unit Cell Volume: 91.09083925392723
  • Molar Volume: 13.714046398342079
  • Full Formula: Ba1 Hf2 As1
  • Reduced Formula: BaHf2As
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -24.26099931
  • Final energy per atom: -6.0652498275
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.